4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen

C20H28F3N7O — CID 159490454

IUPAC4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen
SMILESCc1cc(C(F)(F)F)nn1CCNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.[H][H]
InChIInChI=1S/C20H26F3N7O.H2/c1-12-8-15(20(21,22)23)29-30(12)7-6-25-18-26-11-13(10-24)17(28-18)27-14-4-5-16(31)19(2,3)9-14;/h8,11,14,16,31H,4-7,9H2,1-3H3,(H2,25,26,27,28);1H/t14-,16+;/m1./s1
InChIKeyLYCVSJICKHPJHP-XMZRARIVSA-N
MW439.49 g/mol
LogP3.58
Rot. Bonds6

About 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen

4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen (PubChem CID 159490454) has the molecular formula C20H28F3N7O and a molecular weight of 439.49 g/mol. Its IUPAC name is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen.

Molecular Properties

Compound Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen
PubChem CID159490454
Molecular FormulaC20H28F3N7O
Molecular Weight439.49 g/mol
Exact Mass439.23
IUPAC Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen
SMILESCc1cc(C(F)(F)F)nn1CCNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.[H][H]
InChIInChI=1S/C20H26F3N7O.H2/c1-12-8-15(20(21,22)23)29-30(12)7-6-25-18-26-11-13(10-24)17(28-18)27-14-4-5-16(31)19(2,3)9-14;/h8,11,14,16,31H,4-7,9H2,1-3H3,(H2,25,26,27,28);1H/t14-,16+;/m1./s1
InChIKeyLYCVSJICKHPJHP-XMZRARIVSA-N
XLogP3.58
TPSA111.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen with MolForge

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Related Compounds

4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrrol-1-ylethylamino)pyrimidine-5-carbonitrile
CID 118179379
2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 126500532
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrazol-1-ylethylamino)pyrimidine-5-carbonitrile
CID 118179388
2-[2-[4-cyano-3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 118182882
4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 131992254
2-[2-(2-cyclopropylpyrimidin-5-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen
CID 158215554
2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile
CID 123641050
2-[2-(4-chlorophenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 118179463
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[[(3E,5E)-3-methyl-6-(methylideneamino)-5-(trifluoromethyl)hexa-3,5-dienyl]amino]pyrimidine-5-carbonitrile
CID 131992243
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(1H-indol-7-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen
CID 160623895
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 118182947
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(4-methylsulfinylphenyl)ethylamino]pyrimidine-5-carbonitrile
CID 118179496

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen?
The IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen (CID 159490454) is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen.
What is the SMILES notation for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen?
The canonical SMILES for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen is Cc1cc(C(F)(F)F)nn1CCNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.[H][H].
What is the InChIKey of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen?
The InChIKey is LYCVSJICKHPJHP-XMZRARIVSA-N. The full InChI is InChI=1S/C20H26F3N7O.H2/c1-12-8-15(20(21,22)23)29-30(12)7-6-25-18-26-11-13(10-24)17(28-18)27-14-4-5-16(31)19(2,3)9-14;/h8,11,14,16,31H,4-7,9H2,1-3H3,(H2,25,26,27,28);1H/t14-,16+;/m1./s1.
What are the key properties of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen?
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen has a molecular weight of 439.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen is sourced from PubChem (CID 159490454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).